Related papers: Chemical functionalization on planar polysilane an…
Graphene is intrinsically non-flat and corrugates randomly. Since the corrugating physics of atomically-thin graphene is strongly tied to its electronics properties, randomly corrugating morphology of graphene poses significant challenge to…
Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS$_2$ and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
The geometrical and electronic structure of potassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…
Two-dimensional materials are popular in design of nanodevices. To improve bending stiffness of few-layered graphene ribbon, the relative sliding between neighboring layers should be avoided by method such as bonding them together. In this…
Graphene is a realization of an esoteric class of materials -- electronic crystalline membranes. We study the interplay between the free electrons and the two-dimensional crystal, and find that it induces a substantial effect on the elastic…
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…
Nanoscience offers a unique opportunity to design modern materials from the bottom up, via low-cost, solution processed assembly of nanoscale building blocks. These systems promise electronic band structure engineering using not only the…
Electronic properties of two-dimensional allotropes of carbon, such as graphene and its bilayer, multi-layer epitaxial graphene, few-layer Bernal-stacked graphene, as well as of three-dimensional bulk graphite are reviewed from the…
We proposed a new two-dimensional carbon material named 2-(111) planar T-carbon, which is obtained by slicing bulk T-carbon along its (111) crystallographic direction. 2-(111) planar T-carbon's optical and electrical properties can be…
We calculate the static polarizability of multilayer graphene and study the effect of stacking arrangement, carrier density, and onsite energy difference on graphene screening properties. At low densities, the energy spectrum of multilayer…
Electrons most often organize into Fermi-liquid states in which electron-electron interactions play an inessential role. A well known exception is the case of one-dimensional (1D) electron systems (1DES). In 1D the electron Fermi-surface…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
For the first time bis-functionalization of graphene employing two successive reduction and covalent bond formation steps are reported. Both bulk functionalization in solution and functionalization of individual sheets deposited on surfaces…
Graphene is generally considered to be a strong candidate to succeed silicon as an electronic material. However, to date, it actually has not yet demonstrated capabilities that exceed standard semiconducting materials. Currently…
This study investigates the strong photoluminescence (PL) and X-ray excited optical luminescence observed in nitrogen-functionalized 2D graphene nanoflakes (GNFs:N), which arise from the significantly enhanced density of states in the…
We study the stability of various kinds of graphene samples under soft X-ray irradiation. Our results show that in single layer exfoliated graphene (a closer analogue to two dimensional material), the in-plane carbon-carbon bonds are…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
Carbon nanostructures are promising ballistic protection materials, due to their low density and excellent mechanical properties. Recent experimental and computational investigations on the behavior of graphene under impact conditions…